CID 134898929

C18H15MnO13 — CID 134898929

IUPAC—
SMILESCOC(=O)[C]1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C1C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn]
InChIInChI=1S/C15H15O10.3CO.Mn/c1-21-11(16)6-7(12(17)22-2)9(14(19)24-4)10(15(20)25-5)8(6)13(18)23-3;3*1-2;/h1-5H3;;;;
InChIKeyKRDMMNMMTACOIO-UHFFFAOYSA-N
MW494.24 g/mol
LogP-1.08
Rot. Bonds5

About CID 134898929

CID 134898929 (PubChem CID 134898929) has the molecular formula C18H15MnO13 and a molecular weight of 494.24 g/mol.

Molecular Properties

Compound NameCID 134898929
PubChem CID134898929
Molecular FormulaC18H15MnO13
Molecular Weight494.24 g/mol
Exact Mass493.99
IUPAC Name—
SMILESCOC(=O)[C]1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C1C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn]
InChIInChI=1S/C15H15O10.3CO.Mn/c1-21-11(16)6-7(12(17)22-2)9(14(19)24-4)10(15(20)25-5)8(6)13(18)23-3;3*1-2;/h1-5H3;;;;
InChIKeyKRDMMNMMTACOIO-UHFFFAOYSA-N
XLogP-1.08
TPSA191.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.24
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze CID 134898929 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 134898929?
The IUPAC name of CID 134898929 (CID 134898929) is not available.
What is the SMILES notation for CID 134898929?
The canonical SMILES for CID 134898929 is COC(=O)[C]1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C1C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn].
What is the InChIKey of CID 134898929?
The InChIKey is KRDMMNMMTACOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15O10.3CO.Mn/c1-21-11(16)6-7(12(17)22-2)9(14(19)24-4)10(15(20)25-5)8(6)13(18)23-3;3*1-2;/h1-5H3;;;;.
What are the key properties of CID 134898929?
CID 134898929 has a molecular weight of 494.24 g/mol, XLogP of -1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134898929 is sourced from PubChem (CID 134898929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).